tert-butyl 2,3-dihydro-1H-spiro[isoquinoline-4,4'-piperidine]-2-carboxylate hydrochloride

• ChemBase ID: 287935
• Molecular Formular: C18H27ClN2O2
• Molecular Mass: 338.87218
• Monoisotopic Mass: 338.17610579
• SMILES: O=C(N1Cc2c(cccc2)C2(CCNCC2)C1)OC(C)(C)C.Cl
• Canonical SMILES: O=C(N1Cc2ccccc2C2(C1)CCNCC2)OC(C)(C)C.Cl
• InChI: InChI=1S/C18H26N2O2.ClH/c1-17(2,3)22-16(21)20-12-14-6-4-5-7-15(14)18(13-20)8-10-19-11-9-18;/h4-7,19H,8-13H2,1-3H3;1H
• InChIKey: VZPJVDIMBQBNBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2,3-dihydro-1H-spiro[isoquinoline-4,4'-piperidine]-2-carboxylate hydrochloride
• IUPAC Traditional name: tert-butyl 1,3-dihydrospiro[isoquinoline-4,4'-piperidine]-2-carboxylate hydrochloride
• Synonyms: tert-Butyl 1H-spiro[isoquinoline-4,4'-piperidine]-2(3H)-carboxylate hydrochloride

Database IDs

• CAS Number: 889139-52-0
• MDL Number: MFCD11519417
• PubChem SID: 180673466
• PubChem CID: 49760901

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.74053204
• LogD (pH = 7.4): 0.18815078
• Log P: 2.4577057
• Molar Refractivity: 87.7106 cm^3
• Polarizability: 34.390484 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%